1-(2-{1-[(3-chlorophenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 635068
• Molecular Formular: C15H18ClN7
• Molecular Mass: 331.80332
• Monoisotopic Mass: 331.13122129
• SMILES: n1c(nn(c1CCn1nnnc1)Cc1cc(Cl)ccc1)C(C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1CCn1cnnn1)C(C)C
• InChI: InChI=1S/C15H18ClN7/c1-11(2)15-18-14(6-7-22-10-17-20-21-22)23(19-15)9-12-4-3-5-13(16)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3
• InChIKey: LETLXBQDVSVXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(3-chlorophenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(2-{2-[(3-chlorophenyl)methyl]-5-isopropyl-1,2,4-triazol-3-yl}ethyl)-1,2,3,4-tetrazole
• Synonyms: 1-{2-[1-(3-chlorobenzyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0572073
• LogD (pH = 7.4): 3.057511
• Log P: 3.0575151
• Molar Refractivity: 113.4943 cm^3
• Polarizability: 33.150906 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -3.66
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6